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Compound Detail

CHEMBL4541479

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CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(S(C)(=O)=O)c1ccccc1C(=O)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4541479
Phase Preclinical
Structure Type MOL
InChI Key HTFNVAVTYILUCF-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

648.8
MW (Da)
3.16
ALogP
10
HBA
1
HBD
131.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C32H40N8O5S
MW 648.79
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness -1.33

Activity Summary

IC50 6 meas. best 8.1
Kd 3 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 7
CHEMBL5332
 IC50 8.1 7.69 8.0 6
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 5.44 5.44 3600.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 7 IC50 = 8.0 nM 8.1 Inhibition of ERK5 in human HeLa cells by KiNativ profiling method 31212132
Mitogen-activated protein kinase 7 IC50 = 8.0 nM 8.1 Inhibition of ERK5 (unknown origin) incubated for 1 hr by KiNativ profiling anal... 35468293
Mitogen-activated protein kinase 7 IC50 = 8.0 nM 8.1 Inhibition of ERK5 (unknown origin) 37002872
Mitogen-activated protein kinase 7 IC50 = 20.0 nM 7.7 Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant huma... 30563338
Mitogen-activated protein kinase 7 IC50 = 86.0 nM 7.07 Inhibition of ERK5 in human SN12C cells transduced with MEF2-responsive transcri... 30563338
Mitogen-activated protein kinase 7 IC50 = 86.0 nM 7.07 Inhibition of ERK5 in human HeLa cells assessed as reduction in EGF-induced ERK5... 37002872
Bromodomain-containing protein 4 Kd = 3600.0 nM 5.44 Inhibition of BRD4 (unknown origin) 31212132
Bromodomain-containing protein 4 Kd = 3600.0 nM 5.44 Binding affinity to human BRD4 BD1 (44 to 168 residues) expressed in bacterial e... 35468293
Bromodomain-containing protein 4 Kd = 3600.0 nM 5.44 Binding affinity to BRD4 (unknown origin) 37002872

Literature References

PubMed DOI Target Context # Activities
30563338 10.1021/acs.jmedchem.8b01606 Mitogen-activated protein kinase 7 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
37002872 10.1021/acs.jmedchem.3c00072 Mitogen-activated protein kinase 7 2
31212132 10.1016/j.ejmech.2019.05.057 Bromodomain-containing protein 4 1
31212132 10.1016/j.ejmech.2019.05.057 Mitogen-activated protein kinase 7 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
35468293 10.1021/acs.jmedchem.1c01756 Mitogen-activated protein kinase 7 1
35468293 10.1021/acs.jmedchem.1c01756 Bromodomain-containing protein 4 1
37002872 10.1021/acs.jmedchem.3c00072 Bromodomain-containing protein 4 1

Data from ChEMBL 36 via Core Engine